Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50179777'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Substance-P receptor (Homo sapiens (Human))	BDBM50179777 (3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...) Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)| Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
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